An ab initio molecular dynamics study of supercritical aqueous ionic solutions: Hydrogen bonding, rotational dynamics and vibrational spectral diffusion

2011 ◽  
Vol 387 (1-3) ◽  
pp. 48-55 ◽  
Author(s):  
Bhabani S. Mallik ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Spectral Diffusion ◽  
Rotational Dynamics ◽  
Ab Initio Molecular Dynamics ◽  
Ionic Solutions ◽  
Aqueous Ionic Solutions

Geometry of OH⋯O interactions in the liquid state of linear alcohols from ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (12) ◽  
pp. 6690-6697 ◽  
Author(s):  
Aman Jindal ◽  
Sukumaran Vasudevan
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid State ◽  
Crystalline State ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Linear Alcohols ◽  
Dynamics Simulations

Hydrogen bonding OH···O geometries in the liquid state of linear alcohols, derived from ab initio MD simulations, show no change from methanol to pentanol, in contrast to that observed in their crystalline state.

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

2014 ◽  
Vol 16 (33) ◽  
pp. 17458-17465 ◽  
Author(s):  
Rajdeep Singh Payal ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Molecular Hydrogen ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

Ab initio molecular dynamics investigation of structural, dynamic and spectroscopic aspects of Se(vi) species in the aqueous environment

2016 ◽  
Vol 18 (21) ◽  
pp. 14561-14568 ◽  
Author(s):  
Sangkha Borah ◽  
P. Padma Kumar
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ab Initio ◽  
Microscopic Investigation ◽  
Ab Initio Molecular Dynamics ◽  
Aqueous Environment ◽  
Structural Dynamic ◽  
Selenic Acid ◽  
Spectroscopic Signatures

Microscopic investigation of selenic acid in aqueous environment is carried out. Hydrogen bonding and spectroscopic signatures of HSeO4−and SeO42−species are discussed.

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